Detailed information for compound 1407053

Basic information

Technical information
  • TDR Targets ID: 1407053
  • Name: (2E,4E)-5-phenyl-2-(pyrrolidine-1-carbonyl)pe nta-2,4-dienenitrile
  • MW: 252.311 | Formula: C16H16N2O
  • H donors: 0 H acceptors: 2 LogP: 2.87 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: N#C/C(=C\C=C\c1ccccc1)/C(=O)N1CCCC1
  • InChi: 1S/C16H16N2O/c17-13-15(16(19)18-11-4-5-12-18)10-6-9-14-7-2-1-3-8-14/h1-3,6-10H,4-5,11-12H2/b9-6+,15-10+
  • InChiKey: IVDFPFRCLLSZDB-UJHPFZFGSA-N  


Substructure search Similarity search

Network

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Synonyms

  • (2E)-5-phenyl-2-(pyrrolidine-1-carbonyl)penta-2,4-dienenitrile
  • 5-phenyl-2-(pyrrolidine-1-carbonyl)penta-2,4-dienenitrile
  • (2E,4E)-2-(oxo-1-pyrrolidinylmethyl)-5-phenylpenta-2,4-dienenitrile
  • (2E)-2-(oxo-1-pyrrolidinylmethyl)-5-phenylpenta-2,4-dienenitrile
  • 2-(oxo-1-pyrrolidinylmethyl)-5-phenylpenta-2,4-dienenitrile
  • (2E,4E)-5-phenyl-2-pyrrolidin-1-ylcarbonyl-penta-2,4-dienenitrile
  • (2E)-5-phenyl-2-pyrrolidin-1-ylcarbonyl-penta-2,4-dienenitrile
  • 5-phenyl-2-pyrrolidin-1-ylcarbonyl-penta-2,4-dienenitrile
  • A3402/0144244
  • Penta-2,4-dienenitrile, 5-phenyl-2-(pyrrolidine-1-carbonyl)-
  • ZINC01421057

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens nuclear factor, erythroid 2-like 2 Starlite/ChEMBL No references
Mus musculus RAR-related orphan receptor gamma Starlite/ChEMBL No references
Human immunodeficiency virus 1 Aberrant vpr protein Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
No druggable targets predicted by sequence similarity
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Schistosoma mansoni family M1 non-peptidase homologue (M01 family) 0.055 0.0975 0.4578
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.0849 0.2129 0.2129
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.055 0.0975 0.0975
Loa Loa (eye worm) hypothetical protein 0.055 0.0975 0.1102
Echinococcus granulosus puromycin sensitive aminopeptidase 0.0849 0.2129 0.2129
Trypanosoma cruzi metallo-peptidase, clan MA(E), family M1, putative 0.0849 0.2129 1
Loa Loa (eye worm) aminopeptidase N 0.0849 0.2129 0.2407
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.0849 0.2129 0.2129
Brugia malayi hypothetical protein 0.0849 0.2129 0.2129
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.0849 0.2129 0.2129
Echinococcus granulosus puromycin sensitive aminopeptidase 0.0849 0.2129 0.2129
Echinococcus granulosus puromycin sensitive aminopeptidase 0.0849 0.2129 0.2129
Trypanosoma brucei Aminopeptidase M1, putative 0.0849 0.2129 1
Schistosoma mansoni cytosol alanyl aminopeptidase (M01 family) 0.0849 0.2129 1
Brugia malayi Peptidase family M1 containing protein 0.0849 0.2129 0.2129
Loa Loa (eye worm) hypothetical protein 0.2585 0.8846 1
Loa Loa (eye worm) hypothetical protein 0.2035 0.6717 0.7593
Trypanosoma cruzi metallo-peptidase, Clan MA(E) Family M1 0.055 0.0975 0.4578
Trypanosoma cruzi Aminopeptidase M1, putative 0.0849 0.2129 1
Onchocerca volvulus 0.0849 0.2129 0.2129
Leishmania major aminopeptidase-like protein,metallo-peptidase, Clan MA(E), Family M1 0.0849 0.2129 1
Leishmania major aminopeptidase, putative,metallo-peptidase, Clan MA(E), Family M1 0.0849 0.2129 1
Loa Loa (eye worm) hypothetical protein 0.055 0.0975 0.1102
Trichomonas vaginalis Clan MA, family M1, aminopeptidase N-like metallopeptidase 0.0849 0.2129 1
Echinococcus multilocularis Peptidase M1, membrane alanine aminopeptidase, N terminal 0.0849 0.2129 0.2129
Trypanosoma cruzi aminopeptidase, putative 0.0849 0.2129 1
Trypanosoma brucei metallo-peptidase, Clan MA(E) Family M1 0.0849 0.2129 1
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.0849 0.2129 0.2129
Mycobacterium ulcerans aminopeptidase N PepN 0.0849 0.2129 1
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.0849 0.2129 0.2129
Echinococcus granulosus puromycin sensitive aminopeptidase 0.0849 0.2129 0.2129
Schistosoma mansoni aminopeptidase PILS (M01 family) 0.0849 0.2129 1
Trypanosoma brucei Aminopeptidase M1, putative 0.0849 0.2129 1
Loa Loa (eye worm) peptidase family M1 containing protein 0.2333 0.7871 0.8898
Entamoeba histolytica aminopeptidase, putative 0.0849 0.2129 0.5
Trichomonas vaginalis Clan MA, family M1, aminopeptidase N-like metallopeptidase 0.0849 0.2129 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 6.3096 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b: Cytotox Counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588855, AID588860] ChEMBL. No reference
Potency (functional) 6.5733 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) 7.3753 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 48 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) = 12.5893 um PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 12.5893 uM PubChem BioAssay. qHTS Assay for Inhibitors of the HIV-1 protein Vpr. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 12.5893 uM PubChem BioAssay. qHTS of Nrf2 Activators. (Class of assay: confirmatory) ChEMBL. No reference
Potency (binding) 25.1189 uM PubChem BioAssay. qHTS Assay for Inhibitors of MBNL1-poly(CUG) RNA binding. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 29.081 uM PUBCHEM_BIOASSAY: qHTS screen for small molecules that inhibit ELG1-dependent DNA repair in human embryonic kidney (HEK293T) cells expressing luciferase-tagged ELG1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493107, AID493125] ChEMBL. No reference
Potency (functional) = 35.4813 um PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)] ChEMBL. No reference
Potency (functional) 44.6684 uM PUBCHEM_BIOASSAY: qHTS assay for re-activators of p53 using a Luc reporter. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504709] ChEMBL. No reference
Potency (functional) 89.1251 uM PubChem BioAssay. qHTS for Inhibitors of WRN Helicase. (Class of assay: confirmatory) ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23
Plasmodium falciparum ChEMBL23

Many chemical entities in TDR Targets come from high-throughput screenings with whole cells or tissue samples, and not all assayed compounds have been tested against a single a single target protein, probably because they get ruled out during screening process. Even if these compounds may have not been of interest in the original screening, they may come as interesting leads for other screening assays. Furthermore, we may be able to propose drug-target associations using chemical similarities and network patterns.

Annotated phenotypes:

We have no manually annotated phenotypes for this drug. What does this mean? / Care to help?
In TDR Targets, information about phenotypes that are caused by drugs, or by genetic manipulation of cells (e.g. gene knockouts or knockdowns) is manually curated from the literature. These descriptions help to describe the potential of the target for drug development. If no information is available for this gene or if the information is incomplete, this may mean that i) the papers containing this information either appeared after the curation effort for this organism was carried out or they were inadvertently missed by curators; or that ii) the curation effort for this organism has not yet started.
 
In any case, if you have information about papers containing relevant validation data for this target, please log in using your TDR Targets username and password and send them to us using the corresponding form in this page (only visible to registered users) or contact us.

External resources for this compound

Bibliographic References

No literature references available for this target.

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